3-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]propanamide

• ChemBase编号: 536595
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(CCn1c(C)nc2c1cccc2)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-14-22-16-9-5-6-10-17(16)26(14)12-11-19(27)21-13-18-23-20(25-24-18)15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,21,27)(H,23,24,25)
• InChIKey: PSRQIJQUKGWDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(2-methyl-1,3-benzodiazol-1-yl)-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]propanamide
• 别名: 3-(2-methyl-1H-benzimidazol-1-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.056842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.125268
• LogD (pH = 7.4): 2.7053149
• Log P: 2.720784
• 摩尔折射率: 114.021 cm^3
• 极化性: 40.78382 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.1
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6